(4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid

• ChemBase ID: 796772
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: N1C(=O)N([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1C(=O)NC[C@H]1C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16)/t9-/m0/s1
• InChIKey: AYSUEIZKNBGWGN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid
• Synonyms: (S)-3-((Benzyloxy)carbonyl)-2-oxoiMidazolidine-4-carboxylic acid

Database IDs

• CAS Number: 59760-01-9

CALCULATED PROPERTIES

• Acid pKa: 3.468491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.08764
• LogD (pH = 7.4): -2.4502532
• Log P: 0.9343055
• Molar Refractivity: 62.599 cm^3
• Polarizability: 24.420984 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%